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{
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{
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},
{
"id": "mp-1272911",
"created_at": "2022-09-04T14:48:04.789203Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n0.013187 4.169909 4.180308\n6.368188 2.092657 0.012668\n-0.017361 2.109223 -6.294609\nLi V O F\n8 4 8 4\ndirect\n0.999972 0.666611 0.333316 Li\n0.499980 0.666606 0.333321 Li\n0.250100 0.666490 0.833377 Li\n0.750054 0.666580 0.833419 Li\n0.244495 0.002607 0.489017 Li\n0.744555 0.002526 0.488994 Li\n0.255417 0.330803 0.177667 Li\n0.755483 0.330708 0.177660 Li\n0.998838 0.004998 0.005935 V\n0.001103 0.328381 0.660703 V\n0.498976 0.005095 0.005988 V\n0.500956 0.328302 0.660651 V\n0.868587 0.991790 0.234904 O\n0.368538 0.991785 0.234922 O\n0.131357 0.341590 0.431716 O\n0.631404 0.341592 0.431698 O\n0.627881 0.001957 0.765681 O\n0.127853 0.002021 0.765649 O\n0.372084 0.331451 0.900969 O\n0.872107 0.331382 0.900996 O\n0.122973 0.669080 0.079466 F\n0.622903 0.669133 0.079459 F\n0.377229 0.664238 0.587250 F\n0.877153 0.664276 0.587246 F\n",
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{
"id": "mp-1176009",
"created_at": "2022-09-04T14:48:04.805562Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.932415 0.000000 0.000000\n-1.576519 -6.375897 0.000000\n-1.346782 0.289027 -7.611311\nLi Mn Co O\n9 2 5 16\ndirect\n0.495410 0.999075 0.001150 Li\n0.254035 0.757434 0.258013 Li\n0.877298 0.369111 0.132316 Li\n0.633519 0.129567 0.383692 Li\n0.996067 0.489416 0.492112 Li\n0.372208 0.878356 0.616636 Li\n0.125861 0.626165 0.872618 Li\n0.751553 0.253280 0.748260 Li\n0.125300 0.125644 0.374112 Li\n0.003594 0.998728 0.000753 Mn\n0.624385 0.625339 0.875866 Mn\n0.748855 0.754317 0.253559 Co\n0.497887 0.495928 0.499679 Co\n0.243708 0.249906 0.739461 Co\n0.885472 0.877365 0.612458 Co\n0.366456 0.371473 0.133113 Co\n0.172514 0.947750 0.815589 O\n0.921852 0.698569 0.049709 O\n0.552067 0.334990 0.939348 O\n0.288801 0.059196 0.168838 O\n0.680148 0.449662 0.307973 O\n0.045023 0.805528 0.445170 O\n0.793818 0.569518 0.696811 O\n0.438044 0.207405 0.570772 O\n0.819208 0.039476 0.176567 O\n0.570268 0.804237 0.440795 O\n0.208949 0.442365 0.305573 O\n0.945954 0.184526 0.574396 O\n0.335340 0.564637 0.699821 O\n0.706934 0.922046 0.819422 O\n0.454646 0.679579 0.054811 O\n0.064825 0.289410 0.940608 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1016609",
"created_at": "2022-09-04T14:48:04.697425Z",
"structure_string": "Ba2 Mg12 Sb2\n1.0\n5.117381 0.000000 0.000000\n0.000000 7.193186 0.000000\n0.000000 0.000000 12.188529\nBa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328391 Ba\n0.000000 0.000000 0.828391 Ba\n0.000000 0.253135 0.078034 Mg\n0.000000 0.746865 0.078034 Mg\n0.000000 0.500000 0.841893 Mg\n0.500000 0.287527 0.930718 Mg\n0.500000 0.712473 0.930718 Mg\n0.500000 0.500000 0.669213 Mg\n0.000000 0.753135 0.578034 Mg\n0.000000 0.246865 0.578034 Mg\n0.000000 0.000000 0.341893 Mg\n0.500000 0.787527 0.430718 Mg\n0.500000 0.212473 0.430718 Mg\n0.500000 0.000000 0.169213 Mg\n0.500000 0.500000 0.142999 Sb\n0.500000 0.000000 0.642999 Sb\n",
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"volume": 448.66308441778534,
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"formula_full": "Ba2 Mg12 Sb2",
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{
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"structure_string": "Ce1 Mg14 Fe1\n1.0\n3.214194 -5.567147 0.000000\n3.214194 5.567147 0.000000\n0.000000 0.000000 10.284846\nCe Mg Fe\n1 14 1\ndirect\n0.666667 0.333333 0.500000 Ce\n0.658462 0.829231 0.000000 Mg\n0.683423 0.841711 0.500000 Mg\n0.170769 0.341538 0.000000 Mg\n0.158289 0.316577 0.500000 Mg\n0.170769 0.829231 0.000000 Mg\n0.158289 0.841711 0.500000 Mg\n0.829384 0.170616 0.228810 Mg\n0.829384 0.170616 0.771190 Mg\n0.829384 0.658768 0.228810 Mg\n0.829384 0.658768 0.771190 Mg\n0.341232 0.170616 0.228810 Mg\n0.341232 0.170616 0.771190 Mg\n0.333333 0.666667 0.264278 Mg\n0.333333 0.666667 0.735722 Mg\n0.666667 0.333333 0.000000 Fe\n",
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{
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{
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{
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"structure_string": "Zn2 Ag4 O8\n1.0\n3.132686 -0.584926 0.688032\n0.105432 8.066724 0.811636\n-0.001878 0.445601 7.858696\nZn Ag O\n2 4 8\ndirect\n0.302246 0.182190 0.211611 Zn\n0.699841 0.795899 0.821461 Zn\n0.668960 0.167743 0.558469 Ag\n0.075334 0.522432 0.200699 Ag\n0.927141 0.455728 0.832465 Ag\n0.333345 0.810286 0.474555 Ag\n0.840259 0.632447 0.632636 O\n0.569920 0.258608 0.778896 O\n0.432708 0.719720 0.253938 O\n0.162279 0.345602 0.400452 O\n0.303574 0.932100 0.694794 O\n0.884090 0.314755 0.084214 O\n0.698624 0.045980 0.338296 O\n0.117991 0.663311 0.948957 O\n",
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{
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"structure_string": "Mg6 Co4 O14\n1.0\n2.485395 -8.745122 0.000000\n2.485395 8.745122 0.000000\n0.000000 0.000000 5.187550\nMg Co O\n6 4 14\ndirect\n0.228108 0.228108 0.321170 Mg\n0.771892 0.771892 0.821170 Mg\n0.050687 0.434947 0.174291 Mg\n0.949313 0.565053 0.674291 Mg\n0.434947 0.050687 0.174291 Mg\n0.565053 0.949313 0.674291 Mg\n0.850472 0.646964 0.251022 Co\n0.149528 0.353036 0.751022 Co\n0.353036 0.149528 0.751022 Co\n0.646964 0.850472 0.251022 Co\n0.658482 0.063656 0.292690 O\n0.341518 0.936344 0.792690 O\n0.936344 0.341518 0.792690 O\n0.063656 0.658482 0.292690 O\n0.424173 0.689843 0.951447 O\n0.575827 0.310157 0.451447 O\n0.310157 0.575827 0.451447 O\n0.689843 0.424173 0.951447 O\n0.986860 0.138493 0.061375 O\n0.013140 0.861507 0.561375 O\n0.619861 0.619861 0.197176 O\n0.380139 0.380139 0.697176 O\n0.138493 0.986860 0.061375 O\n0.861507 0.013140 0.561375 O\n",
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"formula_full": "Mg6 Co4 O14",
"formula_reduced": "Mg3Co2O7",
"formula_anonymous": "A2B3C7",
"energy": -154.30205494,
"energy_per_atom": -6.429252289166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.13205494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0535494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.279000Z",
"spacegroup": 36
},
{
"id": "mp-1180037",
"created_at": "2022-09-04T14:48:04.809838Z",
"structure_string": "Ni1 S1 O9\n1.0\n4.483838 0.000000 0.000000\n-0.157039 4.752730 0.000000\n-0.343920 -1.914807 6.977695\nNi S O\n1 1 9\ndirect\n0.181287 0.401212 0.989385 Ni\n0.700793 0.844217 0.942097 S\n0.508184 0.740966 0.073982 O\n0.408741 0.184000 0.785293 O\n0.477552 0.881614 0.767801 O\n0.876304 0.949346 0.489039 O\n0.844963 0.130174 0.039363 O\n0.312681 0.325714 0.286958 O\n0.519052 0.427164 0.407052 O\n0.066422 0.881353 0.370978 O\n0.908021 0.626242 0.848052 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 2.6215322818619002,
"density_atomic": 0.07397545528740124,
"volume": 148.6979695800995,
"volume_molar": 8.140728213977793,
"formula_full": "Ni1 S1 O9",
"formula_reduced": "NiSO9",
"formula_anonymous": "ABC9",
"energy": -60.62120846,
"energy_per_atom": -5.511018950909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -56.63120846,
"band_gap": 0.4574999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.910000Z",
"spacegroup": 1
}
]
}